Subject: Re: CCL:bond lenghts

From: "Tamas E. Gunda" <[email-masked]>
Date: Tue, 21 May 2002 09:18:09 +0200

> On Monday, May 20, 2002, at 07:53  AM, Martijn Zwijnenburg wrote:
>
> > I'm looking for a program which can read in the structure of a
> > molecule (as pdb or xyz) and output a table of bond-lengths (or
> > atom-atom distances for what it's worth). No difficult analysis
> > methods needed, just one structure. I'm thinking of an output like:

Mol2Mol can calculate and output distances, angles and dihedrals in batch
mode from a series of files or a multiple molecule file with the same
structure, as shown:

atoms in question are to be entered in this format:
87 70
32 31 34
32 31 34 45
44 46 49 50
46 49 50 51

output (for each molecule in the file):
DIST     2.193  H(87)-H(70) PIM
ANG    111.3    N(32)-C(31)-C(34) ALA
DIH    -13.6    N(32)-C(31)-C(34)-N(45)    ALA
DIH     57.5    C(44)-C(46)-C(49)-C(50)   D_IG

More about:
http://www.compuchem.de/nutshell/index.html
Here from the Contents select Main Window, then Utilities from the menu bar
image and the last item, More geometry

Dr. Tamas E. Gunda
Research Group for Antibiotics
Hungarian Academy of Sciences
University of Debrecen, POBox 36
H-4010 Debrecen, Hungary
[email-masked]